1XBY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	273	16% PEG 5000 methyl ether, 100 mM BTP pH 7.0, 5 mM MgCl2, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	CUSTOM-MADE		2004-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.961	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.58	92	98.4	0.058	27.7		410568	63096

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.58	1.64	89.8		0.335	3.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.58	91.29	58692	58962	3142	98.27	0.15967	0.15967	0.15792	0.19279	RANDOM	18.72

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.32		-0.14	2.95		-1.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.123
r_scangle_it	5.531
r_scbond_it	3.776
r_mcangle_it	2.568
r_angle_refined_deg	1.661
r_mcbond_it	1.642
r_angle_other_deg	0.865
r_symmetry_vdw_other	0.296
r_nbd_refined	0.27
r_nbd_other	0.251

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.123
r_scangle_it	5.531
r_scbond_it	3.776
r_mcangle_it	2.568
r_angle_refined_deg	1.661
r_mcbond_it	1.642
r_angle_other_deg	0.865
r_symmetry_vdw_other	0.296
r_nbd_refined	0.27
r_nbd_other	0.251
r_symmetry_hbond_refined	0.218
r_xyhbond_nbd_refined	0.172
r_symmetry_vdw_refined	0.166
r_chiral_restr	0.103
r_nbtor_other	0.082
r_bond_refined_d	0.018
r_metal_ion_refined	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded